6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid

C12H16O6 — CID 87668988

IUPAC6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOCOC1(OCC2CO2)C=CC=CC1C(=O)O
InChIInChI=1S/C12H16O6/c1-15-8-18-12(17-7-9-6-16-9)5-3-2-4-10(12)11(13)14/h2-5,9-10H,6-8H2,1H3,(H,13,14)
InChIKeyOVABKNYUMJJWIC-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.55
Rot. Bonds7

About 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid

6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87668988) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87668988
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOCOC1(OCC2CO2)C=CC=CC1C(=O)O
InChIInChI=1S/C12H16O6/c1-15-8-18-12(17-7-9-6-16-9)5-3-2-4-10(12)11(13)14/h2-5,9-10H,6-8H2,1H3,(H,13,14)
InChIKeyOVABKNYUMJJWIC-UHFFFAOYSA-N
XLogP0.55
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide
CID 87956536
1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 150625648
1-(oxiran-2-ylmethoxycarbonyl)cyclopenta-2,4-diene-1-carboxylic acid
CID 158404515
dimethoxymethane;bis(2-(methoxymethyl)oxirane)
CID 159900039
1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
CID 139973216
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone
CID 151326714
2-[(1-methylcyclobutyl)oxymethyl]oxirane
CID 175392123
oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283
2-(methoxymethylperoxymethoxymethyl)oxirane
CID 59281856

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 87668988) is 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid is COCOC1(OCC2CO2)C=CC=CC1C(=O)O.
What is the InChIKey of 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OVABKNYUMJJWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-15-8-18-12(17-7-9-6-16-9)5-3-2-4-10(12)11(13)14/h2-5,9-10H,6-8H2,1H3,(H,13,14).
What are the key properties of 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87668988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).